3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

C23H28BrN3O2S2 — CID 90484821

IUPAC3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C23H27N3O2S2.BrH/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25;/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3;1H/b24-23-;
InChIKeyBDTUJYUAYXODTG-DCXSSQDFSA-N
MW522.53 g/mol
LogP5.47
Rot. Bonds6

About 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484821) has the molecular formula C23H28BrN3O2S2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484821
Molecular FormulaC23H28BrN3O2S2
Molecular Weight522.53 g/mol
Exact Mass521.08
IUPAC Name3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1
InChIInChI=1S/C23H27N3O2S2.BrH/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25;/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3;1H/b24-23-;
InChIKeyBDTUJYUAYXODTG-DCXSSQDFSA-N
XLogP5.47
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
CID 3492123
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478252
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4228657
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-ethyl-N-phenyl-1,3-thiazol-2-imine
CID 5245422
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (CID 90484821) is 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is Br.CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is BDTUJYUAYXODTG-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H27N3O2S2.BrH/c1-18(2)16-26-22(17-29-23(26)24-20-8-4-3-5-9-20)19-10-12-21(13-11-19)30(27,28)25-14-6-7-15-25;/h3-5,8-13,17-18H,6-7,14-16H2,1-2H3;1H/b24-23-;.
What are the key properties of 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 522.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).